GENERAL INFO
| Title: | /PFPS-tetramer-2/PFPS-tetramer-2-opt PFPS_tetramer_2_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5919 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C34H35F3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H66 | 1.101975 |
| C1 | H67 | 1.099655 |
| C1 | C4 | 1.530003 |
| C1 | H68 | 1.100346 |
| H2 | C3 | 1.094072 |
| C3 | C7 | 1.392629 |
| C3 | C8 | 1.400695 |
| C4 | H17 | 1.102142 |
| C4 | C8 | 1.515634 |
| C4 | C6 | 1.536355 |
| H5 | C7 | 1.093300 |
| C6 | C52 | 1.539509 |
| C6 | H16 | 1.102771 |
| C6 | H15 | 1.100450 |
| C7 | C9 | 1.395136 |
| C8 | C10 | 1.397316 |
| C9 | H11 | 1.093040 |
| C9 | C12 | 1.393597 |
| C10 | C12 | 1.394046 |
| C10 | H13 | 1.093242 |
| C12 | H14 | 1.093078 |
| H18 | C21 | 1.093272 |
| H19 | C25 | 1.102047 |
| H20 | C23 | 1.093171 |
| C21 | C27 | 1.397633 |
| C21 | C23 | 1.393776 |
| H22 | C28 | 1.103028 |
| C23 | C34 | 1.393878 |
| H24 | C30 | 1.100552 |
| C25 | C27 | 1.513656 |
| C25 | C32 | 1.537489 |
| C25 | C51 | 1.534719 |
| H26 | C33 | 1.092780 |
| C27 | C38 | 1.400795 |
| C28 | C35 | 1.514389 |
| C28 | C30 | 1.530443 |
| C28 | C32 | 1.530377 |
| H29 | C32 | 1.104022 |
| C30 | H36 | 1.101638 |
| C30 | H31 | 1.102137 |
| C32 | H41 | 1.102693 |
| C33 | C35 | 1.398379 |
| C33 | C40 | 1.393218 |
| C34 | H37 | 1.092986 |
| C34 | C42 | 1.395083 |
| C35 | C43 | 1.400996 |
| C38 | C42 | 1.392917 |
| C38 | H44 | 1.093945 |
| H39 | C40 | 1.093086 |
| C40 | C45 | 1.393922 |
| C42 | H47 | 1.093341 |
| C43 | C48 | 1.393842 |
| C43 | H46 | 1.093296 |
| C45 | C48 | 1.395158 |
| C45 | H49 | 1.092632 |
| C48 | H50 | 1.093478 |
| C51 | H64 | 1.098197 |
| C51 | C52 | 1.543835 |
| C51 | H65 | 1.102843 |
| C52 | S69 | 1.868529 |
| C52 | C53 | 1.529416 |
| C53 | C54 | 1.401651 |
| C53 | C62 | 1.395704 |
| C54 | C56 | 1.388061 |
| C54 | H55 | 1.091232 |
| C56 | H57 | 1.092266 |
| C56 | C58 | 1.394816 |
| C58 | C60 | 1.389309 |
| C58 | H59 | 1.092549 |
| C60 | H61 | 1.092809 |
| C60 | C62 | 1.395626 |
| C62 | H63 | 1.091657 |
| S69 | C70 | 1.801805 |
| C70 | F71 | 1.337675 |
| C70 | F73 | 1.336724 |
| C70 | F72 | 1.331656 |
Solvation input
| CPCM Dielectric | -0.00839613928471Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2011.15861815919516 | Eh |
| Nuclear Repulsion | 4830.63138789084678 | Eh |
| Electronic Energy | -6841.78152394432618 | Eh |
| One Electron Energy | -12366.68812600756064 | Eh |
| Two Electron Energy | 5524.90660206323446 | Eh |
| Potential Energy | -4006.63395638705924 | Eh |
| Kinetic Energy | 1995.47533822786409 | Eh |
| Virial Ratio | 2.00785942057558 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2011.15861816 | Eh |
| CPCM Dielectric | -0.00839614 | Eh |
| Nuclear Repulsion | 4830.63138789 | Eh |
| Zero point vibrational energy | 0.60849413 | Eh |
Report data
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